propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate

C10H14O3 — CID 134857669

IUPACpropan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(=O)CC1
InChIInChI=1S/C10H14O3/c1-6(2)13-10(12)9-7(3)4-5-8(9)11/h6H,4-5H2,1-3H3
InChIKeyDUPJWMQMXXXNAK-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds2

About propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate

propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate (PubChem CID 134857669) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate
PubChem CID134857669
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namepropan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(=O)CC1
InChIInChI=1S/C10H14O3/c1-6(2)13-10(12)9-7(3)4-5-8(9)11/h6H,4-5H2,1-3H3
InChIKeyDUPJWMQMXXXNAK-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304403
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3-Methyl-4-pentylfuran-2,5-dione
CID 76319690
Dictyopyrone C
CID 10357947
3-butyl-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CID 5315566
2-Hexadecyl-5-oxo-cyclopent-1-enecarboxylic acid methyl ester
CID 11842931
Dictyopyrone A
CID 10063770
5-Dodec-10-enoyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 85108162
(2S,8R)-2-ethyl-8-methyl-2,3,4,8-tetrahydrofuro[3,4-b]oxepine-5,6-dione
CID 162984061
1-Cyclohexene-1-carboxylic acid, 6-oxo-, ethyl ester
CID 10888307
1-Cyclopentene-1-carboxylic acid, 2-methyl-, methyl ester
CID 11829529
Ethyl 2-methyl-5-oxo-cyclopentene-1-carboxylate
CID 12454216

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate?
The IUPAC name of propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate (CID 134857669) is propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate is CC1=C(C(=O)OC(C)C)C(=O)CC1.
What is the InChIKey of propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate?
The InChIKey is DUPJWMQMXXXNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(2)13-10(12)9-7(3)4-5-8(9)11/h6H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate?
propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 134857669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).